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1,1-Difluoro-2-Propanone
CAS: 431-05-0 | C3H4F2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
431-05-0
Molecular Formula:
C3H4F2O
Molecular Weight:
94.06 g/mol
Names and Synonyms:
1,1-Difluoro-2-Propanone
Synonym
2-Propanone, 1,1-difluoro-
Synonym
1,1-Difluoro-2-propanone
Synonym
1,1-Difluoroacetone
Synonym
1,1-Difluoropropan-2-one
Synonym
Identifiers:
SMILES:
CC(=O)C(F)F
InChI:
InChI=1S/C3H4F2O/c1-2(6)3(4)5/h3H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 94.06 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 94.023021188 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8405 | RDKit |
| cas-inchi | InChI=1S/C3H4F2O/c1-2(6)3(4)5/h3H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=XHILZHAQBOLGFD-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,1-Difluoro-2-propanone None | Legacy Database |
| molecular_mass | 94.06 g/mol | Legacy Database |
| density | 1.16 g/cm³ | Legacy Database |
| cas-boiling-point | 46 °C None | Legacy Database |
| cas-canonical-smile | O=C(C)C(F)F None | Legacy Database |
| cas-density | 1.16 g/cm3 None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 16.685000000000002 | RDKit |